laucapyranoid A

Details

• Internal ID: 11cfac9c-3f0d-4168-9630-72757ee7f8ab
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (3R)-3-bromo-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyl-3,4-dihydropyran
• SMILES (Canonical): CC1=C(CC(C(O1)(C)C)Br)C2CCC(C(C2)Br)(C)Cl
• SMILES (Isomeric): CC1=C(C[C@H](C(O1)(C)C)Br)[C@H]2CC[C@]([C@H](C2)Br)(C)Cl
• InChI: InChI=1S/C15H23Br2ClO/c1-9-11(8-12(16)14(2,3)19-9)10-5-6-15(4,18)13(17)7-10/h10,12-13H,5-8H2,1-4H3/t10-,12+,13-,15-/m0/s1
• InChI Key: CGXATWIPOMXJIC-QJZXMWHDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃Br₂ClO
• Molecular Weight: 414.60 g/mol
• Exact Mass: 413.97837 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.78
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• RefChem:152472
• 124193-05-1
• CHEMBL498450

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.7814	78.14%
Blood Brain Barrier	+	0.9021	90.21%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5217	52.17%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9076	90.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.8450	84.50%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.6201	62.01%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.7545	75.45%
CYP3A4 inhibition	-	0.8732	87.32%
CYP2C9 inhibition	-	0.5596	55.96%
CYP2C19 inhibition	-	0.5589	55.89%
CYP2D6 inhibition	-	0.9107	91.07%
CYP1A2 inhibition	-	0.7533	75.33%
CYP2C8 inhibition	-	0.6626	66.26%
CYP inhibitory promiscuity	+	0.6396	63.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9638	96.38%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.6950	69.50%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5282	52.82%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5844	58.44%
skin sensitisation	-	0.5647	56.47%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.8737	87.37%
Acute Oral Toxicity (c)	III	0.5592	55.92%
Estrogen receptor binding	+	0.6510	65.10%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7164	71.64%
Glucocorticoid receptor binding	+	0.6452	64.52%
Aromatase binding	-	0.6544	65.44%
PPAR gamma	-	0.6016	60.16%
Honey bee toxicity	-	0.7562	75.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.63%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.02%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	86.30%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.25%	91.11%
CHEMBL1871	P10275	Androgen Receptor	84.42%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.81%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	80.65%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14314398
• LOTUS: LTS0000229
• wikiData: Q104958380